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Compound Detail

CHEMBL5092721

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CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCCNC(=O)CCc2nc3ccc(OC)cc3[nH]2)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5092721
Phase Preclinical
Structure Type MOL
InChI Key GLRROHFNBXFFLG-MBYNOQGMSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

656.8
MW (Da)
7.69
ALogP
5
HBA
4
HBD
116.3
PSA (Ų)
0.05
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H44N4O4
MW 656.83
Aromatic Rings 5
Heavy Atoms 49
NP-Likeness -0.41

Activity Summary

IC50 9 meas. best 8.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 8.81 7.275 1.6 4
MCF7
CHEMBL387
 IC50 8.74 8.74 1.8 1
Estrogen receptor beta
CHEMBL242
 IC50 8.11 7.6567 7.8 3
Unchecked
CHEMBL612545
 IC50 7.16 7.16 68.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 1.56 nM 8.81 Displacement of fluorescent-labeled E2 from LBD of ERalpha (unknown origin) by T... 33904307
MCF7 IC50 = 1.8 nM 8.74 Antiproliferative activity against human ER-positive MCF7 cells assessed as redu... 33904307
Estrogen receptor beta IC50 = 7.84 nM 8.11 Displacement of fluorescent-labeled E2 from LBD of ERbeta (unknown origin) by TR... 33904307
Estrogen receptor beta IC50 = 8.9 nM 8.05 Antagonist activity at ERbeta (unknown origin) expressed in human U2OS cells ass... 33904307
Estrogen receptor IC50 = 9.2 nM 8.04 Antagonist activity at ERalpha (unknown origin) expressed in human U2OS cells as... 33904307
Unchecked IC50 = 68.7 nM 7.16 Antiproliferative activity against human MCF-7/TAMR-1 cells assessed as reductio... 33904307
Estrogen receptor beta IC50 = 154.4 nM 6.81 Antagonist activity at ERbeta (unknown origin) assessed as inhibition of fluores... 33904307
Estrogen receptor IC50 = 228.4 nM 6.64 Antagonist activity at ERalpha (unknown origin) assessed as inhibition of fluore... 33904307
Estrogen receptor IC50 = 2433.0 nM 5.61 Antagonist activity at ERalpha (unknown origin) assessed as inhibition of fluore... 33904307

Literature References

PubMed DOI Target Context # Activities
33904307 10.1021/acs.jmedchem.0c02230 Estrogen receptor 8
33904307 10.1021/acs.jmedchem.0c02230 Estrogen receptor beta 4
33904307 10.1021/acs.jmedchem.0c02230 Unchecked 2
33904307 10.1021/acs.jmedchem.0c02230 No relevant target 1
33904307 10.1021/acs.jmedchem.0c02230 MCF7 1
33904307 10.1021/acs.jmedchem.0c02230 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine